# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1867710'
_audit_update_record             
;
2018-11-09 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 Co2 N2 O8 Si, 0.5 (C3 H7 N O), (H2 O)'
_chemical_formula_sum            'C39.5 H29.5 Co2 N2.5 O9.5 Si'
_chemical_formula_weight         836.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   9.6299(5)
_cell_length_b                   9.6299(5)
_cell_length_c                   21.8959(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2030.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                896
_reflns_number_total             1025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+6.0604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 N1, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C6A, C7A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=0.5*(1-FVAR(2))
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C6A(H6A), C7(H7), C7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59430(8) 0.40570(8) 0.5000 0.0319(4) Uani 1 4 d S T P A .
Si1 Si 0.0000 0.0000 0.2500 0.0365(8) Uani 1 8 d S T P . .
O1 O 0.4749(3) 0.3146(3) 0.43631(16) 0.0572(10) Uani 1 1 d . . . . .
N1 N 0.7430(5) 0.2570(5) 0.5000 0.0301(15) Uani 1 4 d S TU P . .
C1 C 0.3618(5) 0.3618(5) 0.4200(3) 0.0360(14) Uani 1 2 d S T P . .
C2 C 0.2755(5) 0.2755(5) 0.3777(3) 0.0363(14) Uani 1 2 d S T P . .
C3 C 0.3173(7) 0.1497(6) 0.3582(3) 0.090(3) Uani 1 1 d . . . . .
H3 H 0.4050 0.1152 0.3711 0.108 Uiso 1 1 calc R . . . .
C4 C 0.2375(7) 0.0704(6) 0.3205(3) 0.095(3) Uani 1 1 d . . . . .
H4 H 0.2716 -0.0176 0.3078 0.114 Uiso 1 1 calc R . . . .
C5 C 0.1120(4) 0.1120(4) 0.3004(3) 0.0367(14) Uani 1 2 d S T P . .
C6 C 0.7096(17) 0.1211(16) 0.5000 0.074(12) Uani 0.49(3) 2 d S TU P A 1
H6 H 0.6144 0.0952 0.5000 0.089 Uiso 0.49(3) 2 calc RS T P A 1
C6A C 0.752(3) 0.164(3) 0.4581(11) 0.051(8) Uani 0.255(17) 1 d . U . A 2
H6A H 0.6839 0.1651 0.4268 0.062 Uiso 0.255(17) 1 calc R . . A 2
C7 C 0.8062(16) 0.0223(16) 0.5000 0.075(12) Uani 0.49(3) 2 d S TU P A 1
H7 H 0.7783 -0.0723 0.5000 0.090 Uiso 0.49(3) 2 calc RS T P A 1
C7A C 0.855(3) 0.061(3) 0.4552(11) 0.055(10) Uani 0.255(17) 1 d . U . A 2
H7A H 0.8590 -0.0020 0.4218 0.066 Uiso 0.255(17) 1 calc R . . A 2
C8 C 0.9461(6) 0.0539(6) 0.5000 0.0288(16) Uani 1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.568(2) 9_666 ?
Co1 O1 2.009(3) . ?
Co1 O1 2.009(3) 8_666 ?
Co1 O1 2.009(3) 10_556 ?
Co1 O1 2.009(3) 15_665 ?
Co1 N1 2.026(7) . ?
Si1 C5 1.883(6) 11_556 ?
Si1 C5 1.883(6) . ?
Si1 C5 1.883(6) 2 ?
Si1 C5 1.883(6) 12_556 ?
O1 C1 1.233(4) . ?
N1 C6 1.347(16) 15_665 ?
N1 C6 1.347(16) . ?
N1 C6A 1.284(17) 15_665 ?
N1 C6A 1.284(17) . ?
N1 C6A 1.284(17) 10_556 ?
N1 C6A 1.284(17) 8_666 ?
C1 O1 1.233(4) 16 ?
C1 C2 1.496(9) . ?
C2 C3 1.347(6) . ?
C2 C3 1.347(6) 16 ?
C3 C4 1.363(8) . ?
C4 C5 1.346(6) . ?
C5 C4 1.347(6) 16 ?
C6 C7 1.33(2) . ?
C6A C7A 1.41(2) . ?
C7 C8 1.381(16) . ?
C7A C8 1.317(17) . ?
C8 C7 1.381(16) 15_665 ?
C8 C7A 1.317(18) 8_666 ?
C8 C7A 1.317(17) 15_665 ?
C8 C7A 1.317(17) 10_556 ?
C8 C8 1.468(16) 9_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co1 84.51(9) . 9_666 ?
O1 Co1 Co1 84.51(9) 15_665 9_666 ?
O1 Co1 Co1 84.51(9) 8_666 9_666 ?
O1 Co1 Co1 84.51(9) 10_556 9_666 ?
O1 Co1 O1 91.0(2) 8_666 10_556 ?
O1 Co1 O1 169.02(17) 15_665 10_556 ?
O1 Co1 O1 87.9(2) . 10_556 ?
O1 Co1 O1 87.9(2) 8_666 15_665 ?
O1 Co1 O1 169.02(17) . 8_666 ?
O1 Co1 O1 91.0(2) . 15_665 ?
O1 Co1 N1 95.49(9) . . ?
O1 Co1 N1 95.49(9) 15_665 . ?
O1 Co1 N1 95.49(9) 10_556 . ?
O1 Co1 N1 95.49(9) 8_666 . ?
N1 Co1 Co1 180.0 . 9_666 ?
C5 Si1 C5 108.2(4) 2 . ?
C5 Si1 C5 110.12(19) 12_556 . ?
C5 Si1 C5 110.12(19) 12_556 2 ?
C5 Si1 C5 110.12(19) 11_556 2 ?
C5 Si1 C5 110.12(19) 11_556 . ?
C5 Si1 C5 108.2(4) 12_556 11_556 ?
C1 O1 Co1 123.0(3) . . ?
C6 N1 Co1 121.2(7) 15_665 . ?
C6 N1 Co1 121.2(7) . . ?
C6 N1 C6 117.7(15) 15_665 . ?
C6A N1 Co1 122.7(8) 8_666 . ?
C6A N1 Co1 122.7(8) . . ?
C6A N1 Co1 122.7(8) 10_556 . ?
C6A N1 Co1 122.7(8) 15_665 . ?
C6A N1 C6A 91(3) 8_666 15_665 ?
C6A N1 C6A 91(3) . 10_556 ?
C6A N1 C6A 114.6(16) 8_666 . ?
C6A N1 C6A 114.6(16) 15_665 10_556 ?
O1 C1 O1 124.6(6) 16 . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C2 117.7(3) 16 . ?
C3 C2 C1 122.0(3) 16 . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 C3 116.0(7) 16 . ?
C2 C3 C4 121.9(5) . . ?
C5 C4 C3 122.5(5) . . ?
C4 C5 Si1 122.3(3) 16 . ?
C4 C5 Si1 122.3(3) . . ?
C4 C5 C4 115.3(6) . 16 ?
C7 C6 N1 121.8(14) . . ?
N1 C6A C7A 124.9(15) . . ?
C6 C7 C8 121.6(14) . . ?
C8 C7A C6A 95(2) . 15_665 ?
C8 C7A C6A 118.1(14) . . ?
C7 C8 C7 115.5(14) . 15_665 ?
C7 C8 C8 122.3(7) . 9_756 ?
C7 C8 C8 122.3(7) 15_665 9_756 ?
C7A C8 C7A 119.1(16) 10_556 15_665 ?
C7A C8 C7A 119.1(16) 8_666 . ?
C7A C8 C7A 96(3) 8_666 15_665 ?
C7A C8 C7A 96(3) . 10_556 ?
C7A C8 C8 120.4(8) 10_556 9_756 ?
C7A C8 C8 120.4(8) 15_665 9_756 ?
C7A C8 C8 120.4(8) 8_666 9_756 ?
C7A C8 C8 120.4(8) . 9_756 ?

_smtbx_masks_special_details     
;
A solvent void volume is present in which no satatisfactory solvent
molecule be constructed. A solvent mask was calculated and 62 electrons were
found in a volume of 458Α^3 in the void. This is consistent with the 
presence of 0.5[C3H7NO], 1[H2O] per formula unit,
which account for 60 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.156 -0.277 0.250 229.2 31.4 '0.5(C3 H7 N O) (H2 O)'
2 -0.912 -0.915 0.750 229.2 31.4 '0.5(C3 H7 N O) (H2 O)'

_olex2_submission_special_instructions 'No special instructions were received'
